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ENAMINE-ZINC03886850

 MMsINC code: MMs01528161
Type: Neutral
Formula: C14H19NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(O)=O)c1c(cc(cc1C)C)C
InChI:   InChI=1/C14H19NO4S/c1-9-7-10(2)13(11(3)8-9)20(18,19)15-6-4-5-12(15)14(16)17/h7-8,12H,4-6H2,1-3H3,(H,16,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.375 g/mol  logS: -2.64152  SlogP: 1.84956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177032  Sterimol/B1: 2.54335  Sterimol/B2: 4.87261  Sterimol/B3: 4.87525
  Sterimol/B4: 5.38427  Sterimol/L: 12.8198 
 
 Surface and Volume Properties
  Accessible surface: 473.166  Positive charged surface: 300.625  Negative charged surface: 172.542  Volume: 268.25
  Hydrophobic surface: 373.095  Hydrophilic surface: 100.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01528162
ENAMINE-ZINC03886850